2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide

C18H29N5O4 — CID 87356218

IUPAC2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(=O)NCCCCCCC(=O)NO)cn2)C[C@H](C)O1
InChIInChI=1S/C18H29N5O4/c1-13-11-23(12-14(2)27-13)18-20-9-15(10-21-18)17(25)19-8-6-4-3-5-7-16(24)22-26/h9-10,13-14,26H,3-8,11-12H2,1-2H3,(H,19,25)(H,22,24)/t13-,14+
InChIKeyBSXJUPJDMUIUMX-OKILXGFUSA-N
MW379.46 g/mol
LogP1.28
Rot. Bonds9

About 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide (PubChem CID 87356218) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
PubChem CID87356218
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(=O)NCCCCCCC(=O)NO)cn2)C[C@H](C)O1
InChIInChI=1S/C18H29N5O4/c1-13-11-23(12-14(2)27-13)18-20-9-15(10-21-18)17(25)19-8-6-4-3-5-7-16(24)22-26/h9-10,13-14,26H,3-8,11-12H2,1-2H3,(H,19,25)(H,22,24)/t13-,14+
InChIKeyBSXJUPJDMUIUMX-OKILXGFUSA-N
XLogP1.28
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide (CID 87356218) is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide is C[C@@H]1CN(c2ncc(C(=O)NCCCCCCC(=O)NO)cn2)C[C@H](C)O1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The InChIKey is BSXJUPJDMUIUMX-OKILXGFUSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-13-11-23(12-14(2)27-13)18-20-9-15(10-21-18)17(25)19-8-6-4-3-5-7-16(24)22-26/h9-10,13-14,26H,3-8,11-12H2,1-2H3,(H,19,25)(H,22,24)/t13-,14+.
What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 87356218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).